6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE

Identification

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Name
6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE
Accession Number
DB07577
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
KMJ59LN22F
CAS number
Not Available
Weight
Average: 214.2664
Monoisotopic: 214.121846468
Chemical Formula
C12H14N4
InChI Key
XREDUPOVEQDQQS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
IUPAC Name
6-ethyl-5-phenylpyrimidine-2,4-diamine
SMILES
CCC1=NC(N)=NC(N)=C1C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
93114
PubChem Substance
99444048
ChemSpider
84060
BindingDB
18788
ChEMBL
CHEMBL22148
HET
CP7
PDB Entries
2blb / 2blc

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.771 mg/mLALOGPS
logP2.13ALOGPS
logP2.14ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17.22ChemAxon
pKa (Strongest Basic)7.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.82 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.74 m3·mol-1ChemAxon
Polarizability23.4 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9971
Blood Brain Barrier+0.9172
Caco-2 permeable+0.6143
P-glycoprotein substrateNon-substrate0.5669
P-glycoprotein inhibitor INon-inhibitor0.853
P-glycoprotein inhibitor IINon-inhibitor0.9041
Renal organic cation transporterNon-inhibitor0.7641
CYP450 2C9 substrateNon-substrate0.8059
CYP450 2D6 substrateNon-substrate0.8842
CYP450 3A4 substrateNon-substrate0.7449
CYP450 1A2 substrateInhibitor0.8771
CYP450 2C9 inhibitorNon-inhibitor0.8179
CYP450 2D6 inhibitorInhibitor0.6357
CYP450 2C19 inhibitorNon-inhibitor0.8235
CYP450 3A4 inhibitorNon-inhibitor0.8321
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5927
Ames testNon AMES toxic0.8243
CarcinogenicityNon-carcinogens0.8426
BiodegradationNot ready biodegradable0.9926
Rat acute toxicity3.1995 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9495
hERG inhibition (predictor II)Non-inhibitor0.8402
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Aminopyrimidines and derivatives
Alternative Parents
Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aminopyrimidine / Imidolactam / Benzenoid / Monocyclic benzene moiety / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine (CHEBI:41670)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thymidylate synthase activity
Specific Function
Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.
Gene Name
TYMS
Uniprot ID
P04818
Uniprot Name
Thymidylate synthase
Molecular Weight
35715.65 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:23 / Updated on June 04, 2019 06:43